5-methoxy-3-methyl-2-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-1H-indole

• ChemBase编号: 360717
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H26N4O/c1-15-13-22-7-6-21(15)25-10-8-24(9-11-25)14-20-16(2)18-12-17(26-3)4-5-19(18)23-20/h4-7,12-13,23H,8-11,14H2,1-3H3
• InChIKey: UDPKFTZLNCZSLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-1H-indole
• 别名: 5-methoxy-3-methyl-2-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 17.042706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34151855
• LogD (pH = 7.4): 2.041849
• Log P: 3.3231447
• 摩尔折射率: 106.502 cm^3
• 极化性: 41.44873 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.37
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4